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BaMg2Br6

Alexandria ALEX

Alex-ID: agm003498024 · Space group: C2/m (#12)

Basic Information

Formula
BaMg2Br6
Alex-ID
agm003498024
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.51
ų
Cell a
5.4466
Å
Cell b
7.6799
Å
Cell c
9.2671
Å
α angle
103.18
°
β angle
90.00
°
γ angle
110.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2Br6
Ba
1.00 · 11.1%
Mg
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-1.6405
eV/atom
Corrected total energy
-29.9137
eV
Raw total energy
-29.9137
eV

Electronic Structure

Indirect band gap
3.8649
eV
Direct band gap
3.8962
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C6_999_spg12

Decomposition

MgBr2 BaBr2

Computed at

2022-02-28 12:28:32.657414

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003498024).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003498024
data_agm003498024
_cell_length_a     5.44659
_cell_length_b     7.67985
_cell_length_c     9.26706
_cell_angle_alpha  103.17693
_cell_angle_beta   90.00000
_cell_angle_gamma  110.76909
_cell_volume       351.50586
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.76679 0.53358 0.84355 1.00000
  Mg2 Mg 0.23321 0.46642 0.15645 1.00000
  Br1 Br 0.92996 0.85992 0.79976 1.00000
  Br2 Br 0.76503 0.53006 0.12545 1.00000
  Br3 Br 0.23497 0.46994 0.87455 1.00000
  Br4 Br 0.63673 0.27346 0.59866 1.00000
  Br5 Br 0.36327 0.72654 0.40134 1.00000
  Br6 Br 0.07004 0.14008 0.20024 1.00000
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